Information card for entry 7127250

Structure parameters

• Chemical name: carbatriphyrin[3.1.1] fused monomer
• Formula: C47 H31 F5 N2 O
• Calculated formula: C47 H31 F5 N2 O
• SMILES: Fc1c(/C2=C3/Nc4c(C3=O)cc3cc(cc(c3c4c3cccc(c4ccccc4/C(=c4\nc2cc4)c2c(cc(cc2C)C)C)c3)C)C)c(F)c(F)c(F)c1F
• Title of publication: PtCl₂ mediated peripheral transformation of carbatriphyrin(3.1.1) into a <i>meso</i>-fused β-β' dimer and its monomer analogue.
• Authors of publication: Murugavel, M.; Adinarayana, B.; Das, Mainak; Peruncheralathan, S.; Palepu, Narasinga Rao; Srinivasan, A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 84
• Pages of publication: 12809 - 12812
• a: 10.4374 ± 0.0007 Å
• b: 13.2672 ± 0.0008 Å
• c: 16.3284 ± 0.0012 Å
• α: 71.893 ± 0.006°
• β: 73.259 ± 0.007°
• γ: 69.076 ± 0.006°
• Cell volume: 1967.1 ± 0.3 ų
• Cell temperature: 113 ± 20 K
• Ambient diffraction temperature: 113 ± 20 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1577
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2694
• Weighted residual factors for all reflections included in the refinement: 0.3064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No